2-{8-[(2,3-difluorophenyl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide

• ChemBase编号: 645763
• 分子式: C24H26F2N4O3
• 平均质量: 456.4850464
• 单一同位素质量: 456.19729715
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(c(F)ccc1)F)CC2)CCc1ccccc1)CC(=O)N
• Canonical SMILES: NC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cccc(c1F)F)CCc1ccccc1
• InChI: InChI=1S/C24H26F2N4O3/c25-19-8-4-7-18(21(19)26)15-28-13-10-24(11-14-28)22(32)29(16-20(27)31)23(33)30(24)12-9-17-5-2-1-3-6-17/h1-8H,9-16H2,(H2,27,31)
• InChIKey: JXKQYMAZLSTQIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-[(2,3-difluorophenyl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• IUPAC传统名: 2-{8-[(2,3-difluorophenyl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• 别名: 2-[8-(2,3-difluorobenzyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]dec-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.71276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.028407725
• LogD (pH = 7.4): 1.6331239
• Log P: 1.946137
• 摩尔折射率: 118.6502 cm^3
• 极化性: 45.1145 Å^3
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.5
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 7